Theory and Computation for Interface Science and Catalysis: Fundamentals, Research and Hands on Engagement using VASP

2 Nov 2014, 04:00 → 7 Nov 2014, 17:00 US/Eastern

CFN, Bldg. 735, Seminar Room (Brookhaven National Laboratory)

Homepage | Registration

During this one week workshop, students, post-doctoral researchers and more advanced researchers in the area of energy-related materials will engage directly with theoretical and computational tools that are essential in modern research projects. Lectures in the morning will frame the subject, provide perspective on key experiments used for validation and then provide an introduction to the methodology.  The afternoon will consist of a more focused tutorial on use of the method, including hands-on experience. Most of the tutorials will specifically focus on the VASP suite of tools. Tutorials will also be given for supplemental tools including kinetic modeling of reaction pathways and evolutionary algorithms for structure discovery. Hands-on experience will be supported by the CFN computational facility.  Attendees should bring their own lap-top to the workshop for access to the computational facilities and the tutorials.

 

Sunday 2 November

04:00 → 07:00 Check-In, Lap-Top Registration and Informal Dinner

Monday 3 November

08:15 → 08:29 Breakfast

08:29 → 08:30 Fundamentals of Electronic Structure of Materials and Density Functional Theory

Overview of materials challenges in the energy arena. Introduction to essential methodologies used to compute the properties of materials, including basics of DFT methodologies.

08:30 → 09:15 Welcome & Overview, Mark Hybertsen, BNL

09:15 → 10:00 Energy Materials Challenges, Cynthia Friend, Harvard

10:00 → 10:30 Break

10:30 → 11:15 Introduction to Pseudopotentials and Electronic Structure, Phil Allen, Stony Brook University

11:15 → 12:00 Introduction to Density Functional Theory, Deyu Lu, BNL

12:00 → 13:30 Lunch -- Berkner

13:30 → 15:00 Tutorial 1: Intro to Vasp Calculations for Solids, Martijn Marsman, U.Wien

15:00 → 15:30 Break

15:30 → 17:00 Tutorial 2: Intro to Vasp Calculations for Surfaces, Martijn Marsman, U. Wien

17:00 → 18:30 Dinner -- Berkner

Tuesday 4 November

08:15 → 08:29 Breakfast

08:29 → 08:30 Modeling Heterogeneous Catalysis on Surfaces and Nanomaterials

Overview of heterogeneous catalysis research and introduction to methods to bridge the pressure gap in catalysis studies. Use of DFT to model structure-chemical function relationships and linkage to kinetic studies of reaction pathways.

08:30 → 09:15 Model catalyst studies: Design principles, Jose Rodriguez, BNL

09:15 → 10:00 Emerging In-Situ Experimental Capabilities in Surface Science at the CFN, Anibal Boscoboinik, BNL

10:00 → 10:30 Break

10:30 → 11:15 DFT for Heterogeneous Catalysis, Ping Liu, BNL

11:15 → 12:00 Modeling Reaction Pathways, Dion Vlachos, Univ. Delaware

12:00 → 13:30 Lunch -- Berkner

13:30 → 15:00 Tutorial 3: Vasp Calculations for Reaction Pathways, Wei An, BNL

15:00 → 15:30 Break

15:30 → 17:00 Tutorial 4: Tools for Kinetic Modeling, Alexander Mironenko, Univ. Delaware

17:00 → 18:30 Dinner -- Berkner

Wednesday 5 November

08:45 → 09:00 Breakfast

09:00 → 09:01 Probing Materials through Electronic Properties

Important probes of material properties such as absorption and photoemission are based on the response to optical through x-ray photons. Accurate calculations of electronic and optical properties of materials require post-DFT methods, although more approximate approaches can predict specific trends such as core-level shifts. Use of DFT to model surface electronic properties such as work function changes and core-level shifts.

09:01 → 09:45 Analysis of Core Level Spectra, Mark Hybertsen, BNL

09:45 → 10:30 Probing Catalyst-Support Interactions Using a Combination of Experiment and Theory, Michael White, BNL & Stony Brook Univ.

10:30 → 11:00 Break

11:00 → 11:45 Catalyst Design with DFT, Jingguang Chen, Columbia & BNL

11:45 → 12:15 Introduction to PAW for Electronic Structure, Martijn Marsman, U. Wien

12:15 → 13:30 Lunch -- Berkner

13:30 → 15:00 Tutorial 5: Vasp Calculations for Electronic Properties and Probes of Core Levels, Mark Hybertsen, BNL

15:00 → 15:30 Break

15:30 → 17:00 Break-Out Time for Informal Discussions

17:00 → 20:00 Dinner -- Atlantis Aquarium, Riverhead, NY

Thursday 6 November

08:30 → 08:45 Breakfast

08:45 → 08:46 Modeling chemical reactions at solid/liquid interfaces

The solid-liquid interface plays an inherent role in electro and photo catalysis as well as energy storage. Illustration of the use of modern ab initio molecular dynamics approaches and solvation model approaches to this problem.

08:46 → 09:30 Materials for photocatalysis, Peter Khalifah, BNL & SBU

09:30 → 10:15 Transmission electron microscopy in atmospheric pressure liquids and gases, Eric Stach, BNL

10:15 → 10:45 Break

10:45 → 11:30 TiO2-Water Interface Properties, Annabella Selloni, Princeton

11:30 → 12:15 Photocatalytic Water Oxidation at the GaN-Water Interface, James Muckerman, BNL

12:15 → 13:45 Lunch -- Berkner

13:45 → 15:15 Tutorial 6: Vasp Calculations for Ab Initio Molecular Dynamics, Deyu Lu, BNL

15:15 → 15:45 Break

15:45 → 17:15 Tutorial 7: Vasp Calculations With Model Solvation, Neerav Kharche, BNL

18:00 → 19:30 Dinner -- Berkner

Friday 7 November

08:30 → 08:59 Breakfast

08:59 → 09:00 Computer-aided Material Discovery

Introduction to database and genetic algorithm approaches to materials discovery.

09:00 → 10:00 Materials discovery for catalysis, Thomas Bligaard, SLAC

10:00 → 10:30 Break

10:30 → 12:00 Evolutionary Algorithms for Structure Discovery, Artem Oganov, Stony Brook Univ.

12:00 → 13:30 Lunch -- Berkner

13:30 → 15:30 Tutorial 8: Intro to USPEX, Oganov Group